tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C28H34N6O6 — CID 137025879

About tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025879) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025879
• Molecular Formula: C28H34N6O6
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.25
• IUPAC Name: tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(C2(C(=O)NNC(=O)c3cnn4c(C5CCN(C(=O)OC(C)(C)C)CC5)cc(=O)[nH]c34)CC2)cc1
• InChI: InChI=1S/C28H34N6O6/c1-27(2,3)40-26(38)33-13-9-17(10-14-33)21-15-22(35)30-23-20(16-29-34(21)23)24(36)31-32-25(37)28(11-12-28)18-5-7-19(39-4)8-6-18/h5-8,15-17H,9-14H2,1-4H3,(H,30,35)(H,31,36)(H,32,37)
• InChIKey: LPQOAGXMMCCDBP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025879) is tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is COc1ccc(C2(C(=O)NNC(=O)c3cnn4c(C5CCN(C(=O)OC(C)(C)C)CC5)cc(=O)[nH]c34)CC2)cc1.

What is the InChIKey of tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is LPQOAGXMMCCDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-27(2,3)40-26(38)33-13-9-17(10-14-33)21-15-22(35)30-23-20(16-29-34(21)23)24(36)31-32-25(37)28(11-12-28)18-5-7-19(39-4)8-6-18/h5-8,15-17H,9-14H2,1-4H3,(H,30,35)(H,31,36)(H,32,37).

What are the key properties of tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).